Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 6n4t.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data

{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "fbf6d84029a4d27289c91475030329d0",
  "space_group_name": "C 2 2 2",
  "unit_cell": {
    "a": 67.029,
    "b": 141.519,
    "c": 52.109,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [100.000,1.9450],
    "number_observations_unique": 18515,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.170
      },
      {
        "type": "R(meas)",
        "value": 0.193
      },
      {
        "type": "R(pim)",
        "value": 0.089
      },
      {
        "type": "I/SigI",
        "value": 7.200
      },
      {
        "type": "Completeness",
        "value": 99.400
      },
      {
        "type": "Redundancy",
        "value": 4.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.980,1.950],
      "number_observations_unique": 867,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.690
        },
        {
          "type": "R(meas)",
          "value": 0.796
        },
        {
          "type": "R(pim)",
          "value": 0.387
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.638
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.980],
      "number_observations_unique": 883,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.610
        },
        {
          "type": "R(meas)",
          "value": 0.702
        },
        {
          "type": "R(pim)",
          "value": 0.339
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.708
        }
      ]
    },
    {
      "resolution_limits": [2.060,2.020],
      "number_observations_unique": 873,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.546
        },
        {
          "type": "R(meas)",
          "value": 0.628
        },
        {
          "type": "R(pim)",
          "value": 0.303
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.709
        }
      ]
    },
    {
      "resolution_limits": [2.100,2.060],
      "number_observations_unique": 922,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.489
        },
        {
          "type": "R(meas)",
          "value": 0.563
        },
        {
          "type": "R(pim)",
          "value": 0.272
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.759
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.100],
      "number_observations_unique": 889,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.464
        },
        {
          "type": "R(meas)",
          "value": 0.532
        },
        {
          "type": "R(pim)",
          "value": 0.254
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.766
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.150],
      "number_observations_unique": 905,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.409
        },
        {
          "type": "R(meas)",
          "value": 0.469
        },
        {
          "type": "R(pim)",
          "value": 0.224
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.833
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.200],
      "number_observations_unique": 899,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.387
        },
        {
          "type": "R(meas)",
          "value": 0.445
        },
        {
          "type": "R(pim)",
          "value": 0.215
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.827
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.250],
      "number_observations_unique": 907,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.323
        },
        {
          "type": "R(meas)",
          "value": 0.370
        },
        {
          "type": "R(pim)",
          "value": 0.177
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.880
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.310],
      "number_observations_unique": 919,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.306
        },
        {
          "type": "R(meas)",
          "value": 0.350
        },
        {
          "type": "R(pim)",
          "value": 0.166
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.859
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.380],
      "number_observations_unique": 899,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.271
        },
        {
          "type": "R(meas)",
          "value": 0.309
        },
        {
          "type": "R(pim)",
          "value": 0.145
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.908
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.460],
      "number_observations_unique": 912,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.241
        },
        {
          "type": "R(meas)",
          "value": 0.276
        },
        {
          "type": "R(pim)",
          "value": 0.131
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.923
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.540],
      "number_observations_unique": 907,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.232
        },
        {
          "type": "R(meas)",
          "value": 0.264
        },
        {
          "type": "R(pim)",
          "value": 0.123
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.915
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.650],
      "number_observations_unique": 930,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.210
        },
        {
          "type": "R(meas)",
          "value": 0.239
        },
        {
          "type": "R(pim)",
          "value": 0.111
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.941
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.770],
      "number_observations_unique": 904,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.187
        },
        {
          "type": "R(meas)",
          "value": 0.214
        },
        {
          "type": "R(pim)",
          "value": 0.101
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.948
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.910],
      "number_observations_unique": 916,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.160
        },
        {
          "type": "R(meas)",
          "value": 0.181
        },
        {
          "type": "R(pim)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [3.330,3.100],
      "number_observations_unique": 932,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "R(meas)",
          "value": 0.157
        },
        {
          "type": "R(pim)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [3.670,3.330],
      "number_observations_unique": 921,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "R(meas)",
          "value": 0.146
        },
        {
          "type": "R(pim)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [4.200,3.670],
      "number_observations_unique": 938,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "R(meas)",
          "value": 0.144
        },
        {
          "type": "R(pim)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [5.290,4.200],
      "number_observations_unique": 945,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "R(meas)",
          "value": 0.148
        },
        {
          "type": "R(pim)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [100.000,5.290],
      "number_observations_unique": 995,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "R(meas)",
          "value": 0.177
        },
        {
          "type": "R(pim)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.959
        }
      ]
    }
  ]

}

Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	100.000	100.000	2.020
High resolution limit [Å]	1.945	5.290	1.980
R(merge)	0.1700	0.1560	0.6100
R(meas)	0.1930	0.1770	0.7020
R(pim)	0.0890	0.0810	0.3390
CC(1/2)	-	0.959	0.708
Completeness [%]	99.4	98.1	98.3
Multiplicity	4.1	4.1	3.7

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
100.000	-	5.290	0.1560	0.1770	0.0810	0.959	98.1	4.1
5.290	-	4.200	0.1310	0.1480	0.0660	0.974	99.5	4.2
4.200	-	3.670	0.1290	0.1440	0.0650	0.970	99.7	4.2
3.670	-	3.330	0.1290	0.1460	0.0660	0.975	99.9	4.3
3.330	-	3.100	0.1390	0.1570	0.0720	0.969	100.0	4.2
3.100	-	2.910	0.1600	0.1810	0.0840	0.966	99.8	4.2
2.910	-	2.770	0.1870	0.2140	0.1010	0.948	99.7	4.2
2.770	-	2.650	0.2100	0.2390	0.1110	0.941	99.9	4.1
2.650	-	2.540	0.2320	0.2640	0.1230	0.915	99.7	4.2
2.540	-	2.460	0.2410	0.2760	0.1310	0.923	99.9	4.2
2.460	-	2.380	0.2710	0.3090	0.1450	0.908	99.6	4.1
2.380	-	2.310	0.3060	0.3500	0.1660	0.859	99.8	4.1
2.310	-	2.250	0.3230	0.3700	0.1770	0.880	99.8	4.1
2.250	-	2.200	0.3870	0.4450	0.2150	0.827	99.6	4.0
2.200	-	2.150	0.4090	0.4690	0.2240	0.833	99.5	4.0
2.150	-	2.100	0.4640	0.5320	0.2540	0.766	99.8	4.0
2.100	-	2.060	0.4890	0.5630	0.2720	0.759	99.1	3.8
2.060	-	2.020	0.5460	0.6280	0.3030	0.709	98.9	3.8
2.020	-	1.980	0.6100	0.7020	0.3390	0.708	98.3	3.7
1.980	-	1.950	0.6900	0.7960	0.3870	0.638	97.0	3.7